Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cr Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 bcc [2.866007231175899] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:44:13 -1017.273156 0.8817 MDMin: 1 19:44:34 -1017.401562 0.7208 MDMin: 2 19:44:50 -1017.618162 0.4192 MDMin: 3 19:45:04 -1017.729251 0.1761 MDMin: 4 19:45:19 -1017.740003 0.2209 MDMin: 5 19:45:32 -1017.743225 0.1443 MDMin: 6 19:45:49 -1017.745857 0.0645 MDMin: 7 19:46:05 -1017.746382 0.0439 MDMin: 8 19:46:18 -1017.746859 0.0496 MDMin: 9 19:46:31 -1017.747122 0.0450 MDMin: 10 19:46:44 -1017.747239 0.0198 MDMin: 11 19:46:59 -1017.747398 0.0169 MDMin: 12 19:47:13 -1017.747554 0.0178 MDMin: 13 19:47:26 -1017.747643 0.0144 MDMin: 14 19:47:41 -1017.747693 0.0110 MDMin: 15 19:47:57 -1017.747764 0.0095 MDMin: 16 19:48:10 -1017.747841 0.0152 MDMin: 17 19:48:23 -1017.747881 0.0154 MDMin: 18 19:48:35 -1017.747895 0.0062 MDMin: 19 19:48:45 -1017.747928 0.0057 MDMin: 20 19:48:55 -1017.747965 0.0069 MDMin: 21 19:49:10 -1017.747987 0.0123 MDMin: 22 19:49:25 -1017.747992 0.0044 MDMin: 23 19:49:40 -1017.748005 0.0052 MDMin: 24 19:49:54 -1017.748014 0.0060 MDMin: 25 19:50:07 -1017.748019 0.0036 MDMin: 26 19:50:23 -1017.748025 0.0036 MDMin: 27 19:50:38 -1017.748031 0.0043 MDMin: 28 19:50:52 -1017.748035 0.0050 MDMin: 29 19:51:04 -1017.748037 0.0029 MDMin: 30 19:51:16 -1017.748040 0.0029 MDMin: 31 19:51:26 -1017.748043 0.0031 MDMin: 32 19:51:37 -1017.748045 0.0040 MDMin: 33 19:51:48 -1017.748046 0.0033 MDMin: 34 19:51:56 -1017.748047 0.0035 MDMin: 35 19:52:03 -1017.748048 0.0038 MDMin: 36 19:52:10 -1017.748049 0.0042 MDMin: 37 19:52:17 -1017.748048 0.0045 MDMin: 38 19:52:23 -1017.748048 0.0045 MDMin: 39 19:52:30 -1017.748048 0.0048 MDMin: 40 19:52:38 -1017.748048 0.0049 MDMin: 41 19:52:44 -1017.748047 0.0051 MDMin: 42 19:52:51 -1017.748046 0.0054 MDMin: 43 19:52:58 -1017.748045 0.0058 MDMin: 44 19:53:06 -1017.748045 0.0060 MDMin: 45 19:53:13 -1017.748044 0.0061 MDMin: 46 19:53:19 -1017.748044 0.0064 MDMin: 47 19:53:26 -1017.748042 0.0068 MDMin: 48 19:53:33 -1017.748041 0.0071 MDMin: 49 19:53:39 -1017.748041 0.0073 MDMin: 50 19:53:47 -1017.748040 0.0075 MDMin: 51 19:53:55 -1017.748039 0.0078 MDMin: 52 19:54:02 -1017.748037 0.0082 MDMin: 53 19:54:08 -1017.748036 0.0088 MDMin: 54 19:54:14 -1017.748036 0.0093 MDMin: 55 19:54:20 -1017.748035 0.0100 MDMin: 56 19:54:26 -1017.748033 0.0109 MDMin: 57 19:54:33 -1017.748032 0.0120 MDMin: 58 19:54:39 -1017.748031 0.0129 MDMin: 59 19:54:46 -1017.748030 0.0136 MDMin: 60 19:54:52 -1017.748028 0.0146 MDMin: 61 19:54:58 -1017.748027 0.0159 MDMin: 62 19:55:05 -1017.748025 0.0172 MDMin: 63 19:55:12 -1017.748024 0.0183 MDMin: 64 19:55:18 -1017.748023 0.0194 MDMin: 65 19:55:25 -1017.748022 0.0208 MDMin: 66 19:55:31 -1017.748020 0.0224 MDMin: 67 19:55:37 -1017.748018 0.0240 MDMin: 68 19:55:45 -1017.748017 0.0253 MDMin: 69 19:55:52 -1017.748016 0.0268 MDMin: 70 19:55:59 -1017.748014 0.0287 MDMin: 71 19:56:05 -1017.748012 0.0306 MDMin: 72 19:56:11 -1017.748010 0.0323 MDMin: 73 19:56:18 -1017.748009 0.0340 MDMin: 74 19:56:24 -1017.748007 0.0359 MDMin: 75 19:56:30 -1017.748005 0.0381 MDMin: 76 19:56:37 -1017.748003 0.0402 MDMin: 77 19:56:43 -1017.748001 0.0420 MDMin: 78 19:56:51 -1017.747999 0.0439 MDMin: 79 19:56:57 -1017.747997 0.0461 MDMin: 80 19:57:04 -1017.747995 0.0483 MDMin: 81 19:57:09 -1017.747993 0.0501 MDMin: 82 19:57:15 -1017.747991 0.0518 MDMin: 83 19:57:22 -1017.747989 0.0535 MDMin: 84 19:57:29 -1017.747986 0.0552 MDMin: 85 19:57:36 -1017.747984 0.0566 MDMin: 86 19:57:44 -1017.747982 0.0576 MDMin: 87 19:57:50 -1017.747979 0.0585 MDMin: 88 19:57:56 -1017.747977 0.0592 MDMin: 89 19:58:03 -1017.747974 0.0595 MDMin: 90 19:58:10 -1017.747972 0.0595 MDMin: 91 19:58:17 -1017.747969 0.0592 MDMin: 92 19:58:24 -1017.747966 0.0586 MDMin: 93 19:58:31 -1017.747963 0.0576 MDMin: 94 19:58:38 -1017.747961 0.0565 MDMin: 95 19:58:45 -1017.747958 0.0552 MDMin: 96 19:58:52 -1017.747955 0.0537 MDMin: 97 19:58:58 -1017.747952 0.0518 MDMin: 98 19:59:05 -1017.747949 0.0500 MDMin: 99 19:59:11 -1017.747946 0.0483 MDMin: 100 19:59:17 -1017.747944 0.0464 MDMin: 101 19:59:23 -1017.747940 0.0443 MDMin: 102 19:59:29 -1017.747937 0.0422 MDMin: 103 19:59:37 -1017.747934 0.0405 MDMin: 104 19:59:42 -1017.747931 0.0387 MDMin: 105 19:59:49 -1017.747927 0.0367 MDMin: 106 19:59:55 -1017.747924 0.0347 MDMin: 107 20:00:02 -1017.747920 0.0330 MDMin: 108 20:00:08 -1017.747917 0.0314 MDMin: 109 20:00:15 -1017.747914 0.0297 MDMin: 110 20:00:21 -1017.747910 0.0279 MDMin: 111 20:00:28 -1017.747906 0.0263 MDMin: 112 20:00:34 -1017.747903 0.0250 MDMin: 113 20:00:42 -1017.747899 0.0236 MDMin: 114 20:00:48 -1017.747895 0.0221 MDMin: 115 20:00:55 -1017.747891 0.0207 MDMin: 116 20:01:01 -1017.747888 0.0196 MDMin: 117 20:01:08 -1017.747884 0.0185 MDMin: 118 20:01:14 -1017.747880 0.0173 MDMin: 119 20:01:21 -1017.747875 0.0161 MDMin: 120 20:01:27 -1017.747872 0.0153 MDMin: 121 20:01:33 -1017.747869 0.0144 MDMin: 122 20:01:40 -1017.747864 0.0134 MDMin: 123 20:01:46 -1017.747859 0.0129 MDMin: 124 20:01:53 -1017.747855 0.0129 MDMin: 125 20:01:59 -1017.747852 0.0128 MDMin: 126 20:02:05 -1017.747847 0.0128 MDMin: 127 20:02:13 -1017.747842 0.0127 MDMin: 128 20:02:19 -1017.747838 0.0127 MDMin: 129 20:02:26 -1017.747835 0.0126 MDMin: 130 20:02:33 -1017.747830 0.0125 MDMin: 131 20:02:39 -1017.747824 0.0124 MDMin: 132 20:02:46 -1017.747819 0.0123 MDMin: 133 20:02:51 -1017.747816 0.0123 MDMin: 134 20:02:57 -1017.747812 0.0122 MDMin: 135 20:03:02 -1017.747806 0.0121 MDMin: 136 20:03:09 -1017.747800 0.0119 MDMin: 137 20:03:15 -1017.747796 0.0119 MDMin: 138 20:03:21 -1017.747792 0.0118 MDMin: 139 20:03:26 -1017.747787 0.0117 MDMin: 140 20:03:32 -1017.747780 0.0115 MDMin: 141 20:03:38 -1017.747776 0.0114 MDMin: 142 20:03:44 -1017.747773 0.0114 MDMin: 143 20:03:50 -1017.747767 0.0113 MDMin: 144 20:03:57 -1017.747760 0.0111 MDMin: 145 20:04:04 -1017.747754 0.0110 MDMin: 146 20:04:10 -1017.747751 0.0109 MDMin: 147 20:04:16 -1017.747747 0.0108 MDMin: 148 20:04:21 -1017.747739 0.0107 MDMin: 149 20:04:28 -1017.747731 0.0105 MDMin: 150 20:04:33 -1017.747728 0.0104 MDMin: 151 20:04:40 -1017.747724 0.0104 MDMin: 152 20:04:46 -1017.747718 0.0102 MDMin: 153 20:04:52 -1017.747710 0.0101 MDMin: 154 20:04:58 -1017.747704 0.0100 MDMin: 155 20:05:03 -1017.747701 0.0099 MDMin: 156 20:05:08 -1017.747696 0.0098 MDMin: 157 20:05:14 -1017.747688 0.0097 MDMin: 158 20:05:19 -1017.747678 0.0095 MDMin: 159 20:05:24 -1017.747674 0.0094 MDMin: 160 20:05:30 -1017.747672 0.0094 MDMin: 161 20:05:35 -1017.747666 0.0093 MDMin: 162 20:05:41 -1017.747657 0.0091 MDMin: 163 20:05:47 -1017.747644 0.0089 MDMin: 164 20:05:52 -1017.747628 0.0086 MDMin: 165 20:05:58 -1017.747619 0.0085 MDMin: 166 20:06:04 -1017.747618 0.0084 MDMin: 167 20:06:10 -1017.747611 0.0083 MDMin: 168 20:06:16 -1017.747609 0.0083 MDMin: 169 20:06:22 -1017.747603 0.0082 MDMin: 170 20:06:29 -1017.747594 0.0081 MDMin: 171 20:06:35 -1017.747585 0.0080 MDMin: 172 20:06:41 -1017.747582 0.0079 MDMin: 173 20:06:47 -1017.747578 0.0079 MDMin: 174 20:06:52 -1017.747571 0.0078 MDMin: 175 20:06:58 -1017.747563 0.0076 MDMin: 176 20:07:04 -1017.747557 0.0076 MDMin: 177 20:07:09 -1017.747554 0.0075 MDMin: 178 20:07:15 -1017.747544 0.0270 MDMin: 179 20:07:21 -1017.747532 0.0261 MDMin: 180 20:07:26 -1017.747508 0.0244 MDMin: 181 20:07:32 -1017.747471 0.0218 MDMin: 182 20:07:37 -1017.747423 0.0188 MDMin: 183 20:07:43 -1017.747371 0.0183 MDMin: 184 20:07:49 -1017.747352 0.0181 MDMin: 185 20:07:54 -1017.747347 0.0180 MDMin: 186 20:08:00 -1017.747332 0.0178 MDMin: 187 20:08:06 -1017.747324 0.0177 MDMin: 188 20:08:11 -1017.747312 0.0176 MDMin: 189 20:08:17 -1017.747296 0.0173 MDMin: 190 20:08:23 -1017.747281 0.0171 MDMin: 191 20:08:29 -1017.747273 0.0169 MDMin: 192 20:08:35 -1017.747266 0.0168 MDMin: 193 20:08:41 -1017.747255 0.0166 MDMin: 194 20:08:46 -1017.747243 0.0163 MDMin: 195 20:08:52 -1017.747233 0.0161 MDMin: 196 20:08:58 -1017.747228 0.0160 MDMin: 197 20:09:04 -1017.747221 0.0158 MDMin: 198 20:09:09 -1017.747212 0.0156 MDMin: 199 20:09:15 -1017.747204 0.0154 MDMin: 200 20:09:21 -1017.747198 0.0158 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1017.747191 Iterations: 17 Function evaluations: 34 Formation Energy: 2.5199610101633425 Migration Energy: 0.9405440765514186 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:09:57 -1763.699440 0.8809 MDMin: 1 20:10:03 -1763.827960 0.7202 MDMin: 2 20:10:09 -1764.044693 0.4192 MDMin: 3 20:10:15 -1764.155995 0.1760 MDMin: 4 20:10:21 -1764.167046 0.2219 MDMin: 5 20:10:27 -1764.170173 0.1445 MDMin: 6 20:10:33 -1764.172825 0.0636 MDMin: 7 20:10:39 -1764.173406 0.0452 MDMin: 8 20:10:45 -1764.173953 0.0508 MDMin: 9 20:10:51 -1764.174274 0.0475 MDMin: 10 20:10:57 -1764.174425 0.0199 MDMin: 11 20:11:02 -1764.174618 0.0171 MDMin: 12 20:11:07 -1764.174815 0.0195 MDMin: 13 20:11:13 -1764.174942 0.0157 MDMin: 14 20:11:19 -1764.175017 0.0111 MDMin: 15 20:11:24 -1764.175114 0.0103 MDMin: 16 20:11:30 -1764.175220 0.0154 MDMin: 17 20:11:36 -1764.175285 0.0156 MDMin: 18 20:11:42 -1764.175314 0.0072 MDMin: 19 20:11:47 -1764.175365 0.0066 MDMin: 20 20:11:52 -1764.175427 0.0100 MDMin: 21 20:11:58 -1764.175464 0.0115 MDMin: 22 20:12:03 -1764.175477 0.0055 MDMin: 23 20:12:09 -1764.175508 0.0052 MDMin: 24 20:12:15 -1764.175546 0.0060 MDMin: 25 20:12:20 -1764.175573 0.0110 MDMin: 26 20:12:26 -1764.175578 0.0044 MDMin: 27 20:12:32 -1764.175595 0.0044 MDMin: 28 20:12:38 -1764.175609 0.0064 MDMin: 29 20:12:44 -1764.175615 0.0039 MDMin: 30 20:12:49 -1764.175622 0.0038 MDMin: 31 20:12:55 -1764.175631 0.0037 MDMin: 32 20:13:01 -1764.175640 0.0037 MDMin: 33 20:13:08 -1764.175644 0.0036 MDMin: 34 20:13:13 -1764.175647 0.0035 MDMin: 35 20:13:19 -1764.175652 0.0035 MDMin: 36 20:13:25 -1764.175657 0.0034 MDMin: 37 20:13:31 -1764.175660 0.0034 MDMin: 38 20:13:36 -1764.175662 0.0035 MDMin: 39 20:13:42 -1764.175664 0.0036 MDMin: 40 20:13:48 -1764.175668 0.0038 MDMin: 41 20:13:54 -1764.175671 0.0041 MDMin: 42 20:13:59 -1764.175671 0.0042 MDMin: 43 20:14:05 -1764.175672 0.0042 MDMin: 44 20:14:10 -1764.175673 0.0044 MDMin: 45 20:14:15 -1764.175674 0.0047 MDMin: 46 20:14:21 -1764.175675 0.0051 MDMin: 47 20:14:26 -1764.175675 0.0053 MDMin: 48 20:14:32 -1764.175675 0.0054 MDMin: 49 20:14:37 -1764.175674 0.0056 MDMin: 50 20:14:43 -1764.175674 0.0058 MDMin: 51 20:14:49 -1764.175674 0.0061 MDMin: 52 20:14:55 -1764.175674 0.0065 MDMin: 53 20:15:00 -1764.175673 0.0069 MDMin: 54 20:15:06 -1764.175673 0.0075 MDMin: 55 20:15:12 -1764.175672 0.0079 MDMin: 56 20:15:17 -1764.175672 0.0084 MDMin: 57 20:15:23 -1764.175671 0.0090 MDMin: 58 20:15:28 -1764.175670 0.0097 MDMin: 59 20:15:34 -1764.175670 0.0104 MDMin: 60 20:15:40 -1764.175669 0.0111 MDMin: 61 20:15:46 -1764.175668 0.0118 MDMin: 62 20:15:51 -1764.175667 0.0127 MDMin: 63 20:15:57 -1764.175666 0.0137 MDMin: 64 20:16:03 -1764.175665 0.0146 MDMin: 65 20:16:08 -1764.175664 0.0155 MDMin: 66 20:16:14 -1764.175663 0.0166 MDMin: 67 20:16:19 -1764.175662 0.0179 MDMin: 68 20:16:25 -1764.175661 0.0191 MDMin: 69 20:16:31 -1764.175660 0.0203 MDMin: 70 20:16:37 -1764.175659 0.0216 MDMin: 71 20:16:42 -1764.175658 0.0231 MDMin: 72 20:16:48 -1764.175656 0.0247 MDMin: 73 20:16:54 -1764.175655 0.0262 MDMin: 74 20:16:59 -1764.175654 0.0277 MDMin: 75 20:17:04 -1764.175652 0.0294 MDMin: 76 20:17:10 -1764.175651 0.0313 MDMin: 77 20:17:15 -1764.175650 0.0331 MDMin: 78 20:17:21 -1764.175648 0.0349 MDMin: 79 20:17:26 -1764.175647 0.0368 MDMin: 80 20:17:32 -1764.175645 0.0389 MDMin: 81 20:17:37 -1764.175643 0.0409 MDMin: 82 20:17:42 -1764.175642 0.0428 MDMin: 83 20:17:47 -1764.175640 0.0448 MDMin: 84 20:17:52 -1764.175638 0.0468 MDMin: 85 20:17:57 -1764.175637 0.0487 MDMin: 86 20:18:02 -1764.175635 0.0505 MDMin: 87 20:18:07 -1764.175633 0.0522 MDMin: 88 20:18:12 -1764.175631 0.0537 MDMin: 89 20:18:17 -1764.175629 0.0552 MDMin: 90 20:18:23 -1764.175627 0.0564 MDMin: 91 20:18:28 -1764.175625 0.0573 MDMin: 92 20:18:33 -1764.175623 0.0580 MDMin: 93 20:18:38 -1764.175621 0.0585 MDMin: 94 20:18:43 -1764.175619 0.0586 MDMin: 95 20:18:48 -1764.175617 0.0585 MDMin: 96 20:18:53 -1764.175615 0.0581 MDMin: 97 20:18:58 -1764.175612 0.0574 MDMin: 98 20:19:02 -1764.175610 0.0565 MDMin: 99 20:19:07 -1764.175608 0.0553 MDMin: 100 20:19:12 -1764.175605 0.0540 MDMin: 101 20:19:17 -1764.175603 0.0525 MDMin: 102 20:19:21 -1764.175600 0.0509 MDMin: 103 20:19:26 -1764.175598 0.0491 MDMin: 104 20:19:31 -1764.175595 0.0475 MDMin: 105 20:19:36 -1764.175593 0.0457 MDMin: 106 20:19:41 -1764.175590 0.0438 MDMin: 107 20:19:45 -1764.175587 0.0419 MDMin: 108 20:19:50 -1764.175584 0.0402 MDMin: 109 20:19:55 -1764.175582 0.0385 MDMin: 110 20:20:00 -1764.175579 0.0366 MDMin: 111 20:20:05 -1764.175575 0.0348 MDMin: 112 20:20:10 -1764.175573 0.0332 MDMin: 113 20:20:15 -1764.175570 0.0316 MDMin: 114 20:20:20 -1764.175567 0.0300 MDMin: 115 20:20:26 -1764.175563 0.0284 MDMin: 116 20:20:30 -1764.175560 0.0269 MDMin: 117 20:20:35 -1764.175557 0.0256 MDMin: 118 20:20:40 -1764.175554 0.0242 MDMin: 119 20:20:45 -1764.175550 0.0228 MDMin: 120 20:20:50 -1764.175547 0.0216 MDMin: 121 20:20:55 -1764.175544 0.0204 MDMin: 122 20:21:00 -1764.175540 0.0193 MDMin: 123 20:21:05 -1764.175537 0.0181 MDMin: 124 20:21:11 -1764.175533 0.0171 MDMin: 125 20:21:16 -1764.175530 0.0162 MDMin: 126 20:21:21 -1764.175526 0.0153 MDMin: 127 20:21:27 -1764.175522 0.0144 MDMin: 128 20:21:32 -1764.175518 0.0135 MDMin: 129 20:21:37 -1764.175515 0.0128 MDMin: 130 20:21:43 -1764.175511 0.0126 MDMin: 131 20:21:47 -1764.175507 0.0125 MDMin: 132 20:21:53 -1764.175503 0.0125 MDMin: 133 20:21:58 -1764.175499 0.0124 MDMin: 134 20:22:03 -1764.175496 0.0124 MDMin: 135 20:22:08 -1764.175491 0.0123 MDMin: 136 20:22:14 -1764.175487 0.0123 MDMin: 137 20:22:19 -1764.175483 0.0122 MDMin: 138 20:22:24 -1764.175479 0.0121 MDMin: 139 20:22:29 -1764.175475 0.0121 MDMin: 140 20:22:35 -1764.175470 0.0120 MDMin: 141 20:22:41 -1764.175466 0.0119 MDMin: 142 20:22:46 -1764.175463 0.0118 MDMin: 143 20:22:51 -1764.175458 0.0118 MDMin: 144 20:22:56 -1764.175453 0.0117 MDMin: 145 20:23:01 -1764.175449 0.0116 MDMin: 146 20:23:07 -1764.175445 0.0115 MDMin: 147 20:23:13 -1764.175441 0.0114 MDMin: 148 20:23:18 -1764.175435 0.0113 MDMin: 149 20:23:23 -1764.175431 0.0112 MDMin: 150 20:23:29 -1764.175427 0.0111 MDMin: 151 20:23:34 -1764.175423 0.0111 MDMin: 152 20:23:39 -1764.175417 0.0110 MDMin: 153 20:23:44 -1764.175412 0.0108 MDMin: 154 20:23:51 -1764.175408 0.0108 MDMin: 155 20:23:56 -1764.175404 0.0107 MDMin: 156 20:24:02 -1764.175399 0.0106 MDMin: 157 20:24:07 -1764.175393 0.0105 MDMin: 158 20:24:12 -1764.175389 0.0104 MDMin: 159 20:24:18 -1764.175385 0.0103 MDMin: 160 20:24:23 -1764.175380 0.0102 MDMin: 161 20:24:29 -1764.175374 0.0101 MDMin: 162 20:24:34 -1764.175369 0.0100 MDMin: 163 20:24:39 -1764.175365 0.0099 MDMin: 164 20:24:45 -1764.175360 0.0099 MDMin: 165 20:24:51 -1764.175354 0.0097 MDMin: 166 20:24:57 -1764.175349 0.0096 MDMin: 167 20:25:02 -1764.175345 0.0096 MDMin: 168 20:25:08 -1764.175340 0.0095 MDMin: 169 20:25:14 -1764.175334 0.0094 MDMin: 170 20:25:19 -1764.175328 0.0093 MDMin: 171 20:25:24 -1764.175324 0.0092 MDMin: 172 20:25:30 -1764.175320 0.0092 MDMin: 173 20:25:35 -1764.175314 0.0091 MDMin: 174 20:25:40 -1764.175308 0.0090 MDMin: 175 20:25:46 -1764.175303 0.0089 MDMin: 176 20:25:51 -1764.175299 0.0088 MDMin: 177 20:25:56 -1764.175294 0.0087 MDMin: 178 20:26:02 -1764.175288 0.0086 MDMin: 179 20:26:08 -1764.175282 0.0085 MDMin: 180 20:26:13 -1764.175278 0.0085 MDMin: 181 20:26:19 -1764.175274 0.0084 MDMin: 182 20:26:23 -1764.175267 0.0083 MDMin: 183 20:26:28 -1764.175261 0.0082 MDMin: 184 20:26:34 -1764.175257 0.0082 MDMin: 185 20:26:39 -1764.175253 0.0081 MDMin: 186 20:26:44 -1764.175247 0.0080 MDMin: 187 20:26:49 -1764.175240 0.0079 MDMin: 188 20:26:54 -1764.175235 0.0079 MDMin: 189 20:26:59 -1764.175232 0.0078 MDMin: 190 20:27:04 -1764.175226 0.0077 MDMin: 191 20:27:10 -1764.175220 0.0076 MDMin: 192 20:27:15 -1764.175214 0.0076 MDMin: 193 20:27:19 -1764.175210 0.0075 MDMin: 194 20:27:24 -1764.175205 0.0075 MDMin: 195 20:27:29 -1764.175176 0.0257 MDMin: 196 20:27:34 -1764.175166 0.0249 MDMin: 197 20:27:39 -1764.175143 0.0233 MDMin: 198 20:27:45 -1764.175108 0.0210 MDMin: 199 20:27:50 -1764.175064 0.0189 MDMin: 200 20:27:55 -1764.175037 0.0186 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.174788 Iterations: 15 Function evaluations: 30 Formation Energy: 2.519446980494422 Migration Energy: 0.938363632514438 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:28:28 -2805.413954 0.8812 MDMin: 1 20:28:32 -2805.542433 0.7204 MDMin: 2 20:28:37 -2805.759151 0.4191 MDMin: 3 20:28:42 -2805.870451 0.1760 MDMin: 4 20:28:47 -2805.881364 0.2219 MDMin: 5 20:28:52 -2805.884541 0.1444 MDMin: 6 20:28:57 -2805.887226 0.0634 MDMin: 7 20:29:02 -2805.887821 0.0450 MDMin: 8 20:29:07 -2805.888388 0.0506 MDMin: 9 20:29:12 -2805.888730 0.0483 MDMin: 10 20:29:18 -2805.888891 0.0205 MDMin: 11 20:29:23 -2805.889095 0.0173 MDMin: 12 20:29:29 -2805.889305 0.0197 MDMin: 13 20:29:35 -2805.889448 0.0162 MDMin: 14 20:29:40 -2805.889534 0.0110 MDMin: 15 20:29:45 -2805.889641 0.0106 MDMin: 16 20:29:50 -2805.889759 0.0153 MDMin: 17 20:29:55 -2805.889837 0.0154 MDMin: 18 20:29:59 -2805.889876 0.0086 MDMin: 19 20:30:04 -2805.889936 0.0075 MDMin: 20 20:30:09 -2805.890010 0.0121 MDMin: 21 20:30:14 -2805.890059 0.0132 MDMin: 22 20:30:19 -2805.890079 0.0059 MDMin: 23 20:30:24 -2805.890118 0.0056 MDMin: 24 20:30:28 -2805.890172 0.0052 MDMin: 25 20:30:34 -2805.890225 0.0095 MDMin: 26 20:30:38 -2805.890240 0.0060 MDMin: 27 20:30:43 -2805.890247 0.0047 MDMin: 28 20:30:48 -2805.890267 0.0046 MDMin: 29 20:30:52 -2805.890294 0.0044 MDMin: 30 20:30:58 -2805.890316 0.0070 MDMin: 31 20:31:03 -2805.890323 0.0043 MDMin: 32 20:31:08 -2805.890332 0.0042 MDMin: 33 20:31:13 -2805.890345 0.0042 MDMin: 34 20:31:18 -2805.890359 0.0042 MDMin: 35 20:31:24 -2805.890364 0.0042 MDMin: 36 20:31:29 -2805.890367 0.0042 MDMin: 37 20:31:33 -2805.890374 0.0042 MDMin: 38 20:31:38 -2805.890383 0.0042 MDMin: 39 20:31:43 -2805.890393 0.0044 MDMin: 40 20:31:47 -2805.890397 0.0046 MDMin: 41 20:31:52 -2805.890398 0.0046 MDMin: 42 20:31:57 -2805.890401 0.0047 MDMin: 43 20:32:01 -2805.890403 0.0048 MDMin: 44 20:32:06 -2805.890405 0.0049 MDMin: 45 20:32:11 -2805.890407 0.0051 MDMin: 46 20:32:16 -2805.890409 0.0054 MDMin: 47 20:32:20 -2805.890410 0.0055 MDMin: 48 20:32:26 -2805.890411 0.0057 MDMin: 49 20:32:30 -2805.890412 0.0060 MDMin: 50 20:32:35 -2805.890413 0.0064 MDMin: 51 20:32:40 -2805.890413 0.0067 MDMin: 52 20:32:45 -2805.890414 0.0070 MDMin: 53 20:32:50 -2805.890414 0.0073 MDMin: 54 20:32:55 -2805.890414 0.0078 MDMin: 55 20:32:59 -2805.890414 0.0084 MDMin: 56 20:33:04 -2805.890414 0.0088 MDMin: 57 20:33:09 -2805.890414 0.0092 MDMin: 58 20:33:14 -2805.890414 0.0099 MDMin: 59 20:33:19 -2805.890413 0.0107 MDMin: 60 20:33:24 -2805.890413 0.0114 MDMin: 61 20:33:28 -2805.890413 0.0119 MDMin: 62 20:33:33 -2805.890412 0.0126 MDMin: 63 20:33:39 -2805.890411 0.0137 MDMin: 64 20:33:43 -2805.890411 0.0148 MDMin: 65 20:33:48 -2805.890410 0.0156 MDMin: 66 20:33:53 -2805.890409 0.0164 MDMin: 67 20:33:58 -2805.890408 0.0176 MDMin: 68 20:34:02 -2805.890407 0.0190 MDMin: 69 20:34:08 -2805.890406 0.0203 MDMin: 70 20:34:13 -2805.890405 0.0214 MDMin: 71 20:34:18 -2805.890404 0.0227 MDMin: 72 20:34:23 -2805.890403 0.0244 MDMin: 73 20:34:27 -2805.890402 0.0262 MDMin: 74 20:34:31 -2805.890401 0.0277 MDMin: 75 20:34:36 -2805.890400 0.0291 MDMin: 76 20:34:41 -2805.890398 0.0310 MDMin: 77 20:34:45 -2805.890397 0.0331 MDMin: 78 20:34:50 -2805.890395 0.0351 MDMin: 79 20:34:55 -2805.890394 0.0367 MDMin: 80 20:34:59 -2805.890393 0.0386 MDMin: 81 20:35:03 -2805.890391 0.0408 MDMin: 82 20:35:08 -2805.890389 0.0430 MDMin: 83 20:35:12 -2805.890388 0.0448 MDMin: 84 20:35:17 -2805.890386 0.0466 MDMin: 85 20:35:22 -2805.890385 0.0485 MDMin: 86 20:35:27 -2805.890383 0.0505 MDMin: 87 20:35:32 -2805.890381 0.0521 MDMin: 88 20:35:36 -2805.890379 0.0534 MDMin: 89 20:35:41 -2805.890378 0.0546 MDMin: 90 20:35:46 -2805.890375 0.0558 MDMin: 91 20:35:50 -2805.890373 0.0566 MDMin: 92 20:35:54 -2805.890372 0.0570 MDMin: 93 20:35:59 -2805.890370 0.0572 MDMin: 94 20:36:03 -2805.890368 0.0571 MDMin: 95 20:36:09 -2805.890365 0.0567 MDMin: 96 20:36:14 -2805.890363 0.0561 MDMin: 97 20:36:18 -2805.890361 0.0553 MDMin: 98 20:36:23 -2805.890359 0.0542 MDMin: 99 20:36:27 -2805.890356 0.0527 MDMin: 100 20:36:32 -2805.890354 0.0512 MDMin: 101 20:36:37 -2805.890352 0.0498 MDMin: 102 20:36:41 -2805.890350 0.0482 MDMin: 103 20:36:45 -2805.890347 0.0462 MDMin: 104 20:36:50 -2805.890344 0.0444 MDMin: 105 20:36:54 -2805.890342 0.0428 MDMin: 106 20:36:59 -2805.890339 0.0411 MDMin: 107 20:37:03 -2805.890337 0.0391 MDMin: 108 20:37:08 -2805.890334 0.0372 MDMin: 109 20:37:13 -2805.890331 0.0356 MDMin: 110 20:37:17 -2805.890328 0.0341 MDMin: 111 20:37:22 -2805.890325 0.0323 MDMin: 112 20:37:27 -2805.890322 0.0305 MDMin: 113 20:37:32 -2805.890319 0.0290 MDMin: 114 20:37:36 -2805.890317 0.0277 MDMin: 115 20:37:41 -2805.890314 0.0262 MDMin: 116 20:37:45 -2805.890310 0.0245 MDMin: 117 20:37:50 -2805.890307 0.0232 MDMin: 118 20:37:54 -2805.890304 0.0221 MDMin: 119 20:37:59 -2805.890301 0.0209 MDMin: 120 20:38:04 -2805.890297 0.0196 MDMin: 121 20:38:08 -2805.890293 0.0184 MDMin: 122 20:38:13 -2805.890291 0.0175 MDMin: 123 20:38:17 -2805.890287 0.0166 MDMin: 124 20:38:22 -2805.890283 0.0155 MDMin: 125 20:38:27 -2805.890279 0.0144 MDMin: 126 20:38:32 -2805.890276 0.0137 MDMin: 127 20:38:37 -2805.890273 0.0130 MDMin: 128 20:38:41 -2805.890269 0.0123 MDMin: 129 20:38:46 -2805.890264 0.0122 MDMin: 130 20:38:50 -2805.890261 0.0122 MDMin: 131 20:38:55 -2805.890258 0.0122 MDMin: 132 20:39:00 -2805.890254 0.0121 MDMin: 133 20:39:05 -2805.890248 0.0121 MDMin: 134 20:39:09 -2805.890245 0.0120 MDMin: 135 20:39:13 -2805.890242 0.0120 MDMin: 136 20:39:18 -2805.890238 0.0119 MDMin: 137 20:39:23 -2805.890232 0.0118 MDMin: 138 20:39:28 -2805.890227 0.0117 MDMin: 139 20:39:32 -2805.890224 0.0117 MDMin: 140 20:39:37 -2805.890220 0.0116 MDMin: 141 20:39:42 -2805.890214 0.0115 MDMin: 142 20:39:46 -2805.890208 0.0114 MDMin: 143 20:39:50 -2805.890205 0.0113 MDMin: 144 20:39:55 -2805.890201 0.0113 MDMin: 145 20:40:00 -2805.890195 0.0111 MDMin: 146 20:40:05 -2805.890189 0.0110 MDMin: 147 20:40:09 -2805.890185 0.0109 MDMin: 148 20:40:14 -2805.890182 0.0109 MDMin: 149 20:40:18 -2805.890177 0.0108 MDMin: 150 20:40:23 -2805.890170 0.0106 MDMin: 151 20:40:27 -2805.890163 0.0105 MDMin: 152 20:40:32 -2805.890160 0.0105 MDMin: 153 20:40:37 -2805.890156 0.0104 MDMin: 154 20:40:41 -2805.890149 0.0103 MDMin: 155 20:40:46 -2805.890141 0.0101 MDMin: 156 20:40:50 -2805.890137 0.0100 MDMin: 157 20:40:55 -2805.890134 0.0100 MDMin: 158 20:41:00 -2805.890129 0.0099 MDMin: 159 20:41:05 -2805.890121 0.0097 MDMin: 160 20:41:09 -2805.890113 0.0096 MDMin: 161 20:41:14 -2805.890110 0.0095 MDMin: 162 20:41:18 -2805.890106 0.0095 MDMin: 163 20:41:23 -2805.890099 0.0094 MDMin: 164 20:41:27 -2805.890091 0.0092 MDMin: 165 20:41:31 -2805.890086 0.0092 MDMin: 166 20:41:36 -2805.890084 0.0091 MDMin: 167 20:41:41 -2805.890078 0.0090 MDMin: 168 20:41:45 -2805.890070 0.0089 MDMin: 169 20:41:50 -2805.890060 0.0087 MDMin: 170 20:41:54 -2805.890056 0.0087 MDMin: 171 20:42:00 -2805.890054 0.0086 MDMin: 172 20:42:04 -2805.890048 0.0085 MDMin: 173 20:42:09 -2805.890039 0.0084 MDMin: 174 20:42:13 -2805.890026 0.0082 MDMin: 175 20:42:18 -2805.890015 0.0081 MDMin: 176 20:42:22 -2805.890013 0.0080 MDMin: 177 20:42:27 -2805.890006 0.0079 MDMin: 178 20:42:32 -2805.889997 0.0078 MDMin: 179 20:42:37 -2805.889986 0.0077 MDMin: 180 20:42:41 -2805.889982 0.0076 MDMin: 181 20:42:46 -2805.889980 0.0076 MDMin: 182 20:42:51 -2805.889974 0.0075 MDMin: 183 20:42:55 -2805.889956 0.0248 MDMin: 184 20:43:00 -2805.889946 0.0240 MDMin: 185 20:43:05 -2805.889922 0.0224 MDMin: 186 20:43:10 -2805.889886 0.0201 MDMin: 187 20:43:15 -2805.889841 0.0189 MDMin: 188 20:43:20 -2805.889812 0.0186 MDMin: 189 20:43:24 -2805.889807 0.0186 MDMin: 190 20:43:29 -2805.889789 0.0184 MDMin: 191 20:43:34 -2805.889779 0.0183 MDMin: 192 20:43:38 -2805.889766 0.0181 MDMin: 193 20:43:44 -2805.889748 0.0178 MDMin: 194 20:43:50 -2805.889731 0.0176 MDMin: 195 20:43:54 -2805.889721 0.0174 MDMin: 196 20:43:59 -2805.889713 0.0173 MDMin: 197 20:44:03 -2805.889701 0.0171 MDMin: 198 20:44:08 -2805.889687 0.0168 MDMin: 199 20:44:13 -2805.889675 0.0166 MDMin: 200 20:44:17 -2805.889669 0.0165 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2805.889534 Iterations: 17 Function evaluations: 34 Formation Energy: 2.5192726860695984 Migration Energy: 0.9376663238281253 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9405440765514186, 2.5199610101633425] [6, 0.938363632514438, 2.519446980494422] [7, 0.9376663238281253, 2.5192726860695984] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9405440765514186, 0.938363632514438] Fitting Results: (array([0.93536852, 0.64694493]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.938363632514438, 0.9376663238281253] Fitting Results: (array([0.93648035, 0.40678902]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9405440765514186, 0.938363632514438, 0.9376663238281253] Fitting Results: (array([0.93586695, 0.57723632]), array([4.79472058e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.5199610101633425, 2.519446980494422] Fitting Results: (array([2.5187409, 0.1525143]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.519446980494422, 2.5192726860695984] Fitting Results: (array([2.51897625, 0.10167815]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.5199610101633425, 2.519446980494422, 2.5192726860695984] Fitting Results: (array([2.5188464 , 0.13775839]), array([2.14843373e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9364803499994363, 0.0006134009219516123] Vacancy Formation Energy: [2.5189762483076934, 0.00012984455860376443] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9364803499994363 "source-unit" "eV" "source-std-uncert-value" 0.0006134009219516123 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-c" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.5189762483076934 "source-unit" "eV" "source-std-uncert-value" 0.00012984455860376443 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-c" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.202471453617814 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]